BioLiP

PDB

BioLiP

PDB CCD ID:

Q0T

Number of entries in BioLiP:

Chemical formula:

C12 H12 N6 O2

InChI:

InChI=1S/C12H12N6O2/c1-2-20-10(19)6-18-5-8(4-17-18)11-9(3-13)12(14)16-7-15-11/h4-5,7H,2,6H2,1H3,(H2,14,15,16)

InChIKey:

PNBCCOMJHGKSBL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOC(=O)Cn1cc(cn1)c2ncnc(N)c2C#N
OpenEye OEToolkits 2.0.7	CCOC(=O)Cn1cc(cn1)c2c(c(ncn2)N)C#N

Name:

ethyl 2-[4-(6-azanyl-5-cyano-pyrimidin-4-yl)pyrazol-1-yl]ethanoate

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).